methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate

• ChemBase ID: 127827
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12
• Canonical SMILES: COC(=O)C(c1c[nH]c2c1cc(OC)cc2)CN
• InChI: InChI=1S/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3
• InChIKey: YFEDJMLMWJSRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate
• IUPAC Traditional name: indorenate
• Synonyms: Indorenate

Database IDs

• CAS Number: 73758-06-2
• PubChem SID: 162222145
• PubChem CID: 71987
• Unique Ingredient Identifier: AV9L041QA4
• Wikipedia Title: Indorenate

CALCULATED PROPERTIES

• Acid pKa: 15.313016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0016515
• LogD (pH = 7.4): -0.5793734
• Log P: 0.8533122
• Molar Refractivity: 67.6911 cm^3
• Polarizability: 27.699076 Å^3
• Polar Surface Area: 77.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true